THEORETICAL-STUDY OF THE O(D-1)+HCL REACTION ON A MODEL POTENTIAL

被引：38

作者：

LAGANA, A ^{[1
]}

DEASPURU, GO ^{[1
]}

GARCIA, E ^{[1
]}

机构：

[1] UNIV BASQUE COUNTRY, DEPT QUIM FIS, VITORIA, SPAIN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 47期

关键词：

D O I：

10.1021/j100047a016

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new model potential fitted to the limited ab initio information available for the O(D-1) + HCl((1) Sigma(+)) reaction is proposed. On this potential, dynamical properties have been calculated and compared with recent results of crossed beam and photochemical measurements. They agree with the experiment better than those calculated on a previously proposed surface (fitted to an extended set of ab initio points) except for the location of the maximum of the product vibrational distribution. The discrepancy is rationalized in terms of the shape of the intermediate complex well.

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页码：17139 / 17144

页数：6

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